Vibrational Frequencies calculated at HF/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3425 |
3227 |
1.65 |
|
|
|
2 |
A' |
3337 |
3144 |
9.24 |
|
|
|
3 |
A' |
2558 |
2411 |
178.14 |
|
|
|
4 |
A' |
1613 |
1520 |
0.37 |
|
|
|
5 |
A' |
1142 |
1076 |
44.77 |
|
|
|
6 |
A' |
1093 |
1030 |
1.32 |
|
|
|
7 |
A' |
816 |
769 |
1.51 |
|
|
|
8 |
A" |
1040 |
980 |
65.18 |
|
|
|
9 |
A" |
951 |
896 |
23.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7987.3 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7525.7 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.